(1S,2S,12S,13S,14R,16R,21R,23S,24R,26R,33S,35R,36R,41S,47R,51S,52S,54R,55R,57R,58R,60R,64R,68R,76R)-7,51,54,55,68,76-hexahydroxy-14,55-bis(hydroxymethyl)-57-methyl-68-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-32,61-dioxa-49,50-dithia-10,75-diazanonadecacyclo[58.8.2.252,59.15,9.110,13.112,23.116,47.124,36.158,64.02,60.02,64.012,21.013,47.014,19.024,43.026,35.028,33.036,41.052,57]octaheptaconta-5(78),6,8,17,19,27,29,42,59(72),65-decaen-44-yne-73,77-dione

C82H100N2O13S2 — CID 163097918

About (1S,2S,12S,13S,14R,16R,21R,23S,24R,26R,33S,35R,36R,41S,47R,51S,52S,54R,55R,57R,58R,60R,64R,68R,76R)-7,51,54,55,68,76-hexahydroxy-14,55-bis(hydroxymethyl)-57-methyl-68-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-32,61-dioxa-49,50-dithia-10,75-diazanonadecacyclo[58.8.2.252,59.15,9.110,13.112,23.116,47.124,36.158,64.02,60.02,64.012,21.013,47.014,19.024,43.026,35.028,33.036,41.052,57]octaheptaconta-5(78),6,8,17,19,27,29,42,59(72),65-decaen-44-yne-73,77-dione

(1S,2S,12S,13S,14R,16R,21R,23S,24R,26R,33S,35R,36R,41S,47R,51S,52S,54R,55R,57R,58R,60R,64R,68R,76R)-7,51,54,55,68,76-hexahydroxy-14,55-bis(hydroxymethyl)-57-methyl-68-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-32,61-dioxa-49,50-dithia-10,75-diazanonadecacyclo[58.8.2.252,59.15,9.110,13.112,23.116,47.124,36.158,64.02,60.02,64.012,21.013,47.014,19.024,43.026,35.028,33.036,41.052,57]octaheptaconta-5(78),6,8,17,19,27,29,42,59(72),65-decaen-44-yne-73,77-dione (PubChem CID 163097918) has the molecular formula C82H100N2O13S2 and a molecular weight of 1385.84 g/mol. Its IUPAC name is (1S,2S,12S,13S,14R,16R,21R,23S,24R,26R,33S,35R,36R,41S,47R,51S,52S,54R,55R,57R,58R,60R,64R,68R,76R)-7,51,54,55,68,76-hexahydroxy-14,55-bis(hydroxymethyl)-57-methyl-68-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-32,61-dioxa-49,50-dithia-10,75-diazanonadecacyclo[58.8.2.252,59.15,9.110,13.112,23.116,47.124,36.158,64.02,60.02,64.012,21.013,47.014,19.024,43.026,35.028,33.036,41.052,57]octaheptaconta-5(78),6,8,17,19,27,29,42,59(72),65-decaen-44-yne-73,77-dione.

Molecular Properties

• Compound Name: (1S,2S,12S,13S,14R,16R,21R,23S,24R,26R,33S,35R,36R,41S,47R,51S,52S,54R,55R,57R,58R,60R,64R,68R,76R)-7,51,54,55,68,76-hexahydroxy-14,55-bis(hydroxymethyl)-57-methyl-68-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-32,61-dioxa-49,50-dithia-10,75-diazanonadecacyclo[58.8.2.252,59.15,9.110,13.112,23.116,47.124,36.158,64.02,60.02,64.012,21.013,47.014,19.024,43.026,35.028,33.036,41.052,57]octaheptaconta-5(78),6,8,17,19,27,29,42,59(72),65-decaen-44-yne-73,77-dione
• PubChem CID: 163097918
• Molecular Formula: C82H100N2O13S2
• Molecular Weight: 1385.84 g/mol
• Exact Mass: 1384.67
• IUPAC Name: (1S,2S,12S,13S,14R,16R,21R,23S,24R,26R,33S,35R,36R,41S,47R,51S,52S,54R,55R,57R,58R,60R,64R,68R,76R)-7,51,54,55,68,76-hexahydroxy-14,55-bis(hydroxymethyl)-57-methyl-68-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-32,61-dioxa-49,50-dithia-10,75-diazanonadecacyclo[58.8.2.252,59.15,9.110,13.112,23.116,47.124,36.158,64.02,60.02,64.012,21.013,47.014,19.024,43.026,35.028,33.036,41.052,57]octaheptaconta-5(78),6,8,17,19,27,29,42,59(72),65-decaen-44-yne-73,77-dione
• SMILES: CC(C)[C@@H](C)[C@H]1O[C@@H]1[C@@]1(O)CC=C[C@]23CCO[C@@]45CC[C@@H]1[C@]24CCc1cc(O)cc(c1)N1C[C@]24[C@@H]6C=C7C=C[C@H]8C[C@@](CC#CC9=C[C@@H]%10CCCC[C@]%10%11N[C@]9(C[C@@H]9C=C%10C=CCO[C@H]%10C[C@@H]9%11)[C@@H](C6)[C@H]2O)(CSS[C@@H](O)[C@]26C[C@@H](O)[C@](O)(CO)C[C@]2(C)[C@@H](C3)C5=CC6=O)[C@@]4(C1=O)[C@]7(CO)C8
• InChI: InChI=1S/C82H100N2O13S2/c1-45(2)46(3)65-67(97-65)79(94)20-9-18-71-23-25-96-81-22-16-62(79)80(71,81)21-15-47-26-55(32-56(87)27-47)84-41-76-54-29-51-14-13-48-35-72(82(76,68(84)91)73(51,36-48)42-85,44-98-99-69(92)75-39-64(89)74(93,43-86)40-70(75,4)60(38-71)58(81)34-63(75)88)17-7-12-53-30-52-11-5-6-19-77(52)57-33-61-49(10-8-24-95-61)28-50(57)37-78(53,83-77)59(31-54)66(76)90/h8-10,13-14,18,26-30,32,34,45-46,48,50,52,54,57,59-62,64-67,69,83,85-87,89-90,92-94H,5-6,11,15-17,19-25,31,33,35-44H2,1-4H3/t46-,48+,50+,52+,54-,57+,59+,60+,61+,62+,64-,65-,66-,67+,69-,70-,71-,72+,73+,74-,75-,76+,77+,78+,79-,80-,81-,82+/m1/s1
• InChIKey: BZDOCNWAPIJZQD-PVFRVEBYSA-N
• XLogP: 9.46
• TPSA: 242.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1385.84
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,12S,13S,14R,16R,21R,23S,24R,26R,33S,35R,36R,41S,47R,51S,52S,54R,55R,57R,58R,60R,64R,68R,76R)-7,51,54,55,68,76-hexahydroxy-14,55-bis(hydroxymethyl)-57-methyl-68-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-32,61-dioxa-49,50-dithia-10,75-diazanonadecacyclo[58.8.2.252,59.15,9.110,13.112,23.116,47.124,36.158,64.02,60.02,64.012,21.013,47.014,19.024,43.026,35.028,33.036,41.052,57]octaheptaconta-5(78),6,8,17,19,27,29,42,59(72),65-decaen-44-yne-73,77-dione?

The IUPAC name of (1S,2S,12S,13S,14R,16R,21R,23S,24R,26R,33S,35R,36R,41S,47R,51S,52S,54R,55R,57R,58R,60R,64R,68R,76R)-7,51,54,55,68,76-hexahydroxy-14,55-bis(hydroxymethyl)-57-methyl-68-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-32,61-dioxa-49,50-dithia-10,75-diazanonadecacyclo[58.8.2.252,59.15,9.110,13.112,23.116,47.124,36.158,64.02,60.02,64.012,21.013,47.014,19.024,43.026,35.028,33.036,41.052,57]octaheptaconta-5(78),6,8,17,19,27,29,42,59(72),65-decaen-44-yne-73,77-dione (CID 163097918) is (1S,2S,12S,13S,14R,16R,21R,23S,24R,26R,33S,35R,36R,41S,47R,51S,52S,54R,55R,57R,58R,60R,64R,68R,76R)-7,51,54,55,68,76-hexahydroxy-14,55-bis(hydroxymethyl)-57-methyl-68-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-32,61-dioxa-49,50-dithia-10,75-diazanonadecacyclo[58.8.2.252,59.15,9.110,13.112,23.116,47.124,36.158,64.02,60.02,64.012,21.013,47.014,19.024,43.026,35.028,33.036,41.052,57]octaheptaconta-5(78),6,8,17,19,27,29,42,59(72),65-decaen-44-yne-73,77-dione.

What is the SMILES notation for (1S,2S,12S,13S,14R,16R,21R,23S,24R,26R,33S,35R,36R,41S,47R,51S,52S,54R,55R,57R,58R,60R,64R,68R,76R)-7,51,54,55,68,76-hexahydroxy-14,55-bis(hydroxymethyl)-57-methyl-68-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-32,61-dioxa-49,50-dithia-10,75-diazanonadecacyclo[58.8.2.252,59.15,9.110,13.112,23.116,47.124,36.158,64.02,60.02,64.012,21.013,47.014,19.024,43.026,35.028,33.036,41.052,57]octaheptaconta-5(78),6,8,17,19,27,29,42,59(72),65-decaen-44-yne-73,77-dione?

The canonical SMILES for (1S,2S,12S,13S,14R,16R,21R,23S,24R,26R,33S,35R,36R,41S,47R,51S,52S,54R,55R,57R,58R,60R,64R,68R,76R)-7,51,54,55,68,76-hexahydroxy-14,55-bis(hydroxymethyl)-57-methyl-68-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-32,61-dioxa-49,50-dithia-10,75-diazanonadecacyclo[58.8.2.252,59.15,9.110,13.112,23.116,47.124,36.158,64.02,60.02,64.012,21.013,47.014,19.024,43.026,35.028,33.036,41.052,57]octaheptaconta-5(78),6,8,17,19,27,29,42,59(72),65-decaen-44-yne-73,77-dione is CC(C)[C@@H](C)[C@H]1O[C@@H]1[C@@]1(O)CC=C[C@]23CCO[C@@]45CC[C@@H]1[C@]24CCc1cc(O)cc(c1)N1C[C@]24[C@@H]6C=C7C=C[C@H]8C[C@@](CC#CC9=C[C@@H]%10CCCC[C@]%10%11N[C@]9(C[C@@H]9C=C%10C=CCO[C@H]%10C[C@@H]9%11)[C@@H](C6)[C@H]2O)(CSS[C@@H](O)[C@]26C[C@@H](O)[C@](O)(CO)C[C@]2(C)[C@@H](C3)C5=CC6=O)[C@@]4(C1=O)[C@]7(CO)C8.

What is the InChIKey of (1S,2S,12S,13S,14R,16R,21R,23S,24R,26R,33S,35R,36R,41S,47R,51S,52S,54R,55R,57R,58R,60R,64R,68R,76R)-7,51,54,55,68,76-hexahydroxy-14,55-bis(hydroxymethyl)-57-methyl-68-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-32,61-dioxa-49,50-dithia-10,75-diazanonadecacyclo[58.8.2.252,59.15,9.110,13.112,23.116,47.124,36.158,64.02,60.02,64.012,21.013,47.014,19.024,43.026,35.028,33.036,41.052,57]octaheptaconta-5(78),6,8,17,19,27,29,42,59(72),65-decaen-44-yne-73,77-dione?

The InChIKey is BZDOCNWAPIJZQD-PVFRVEBYSA-N. The full InChI is InChI=1S/C82H100N2O13S2/c1-45(2)46(3)65-67(97-65)79(94)20-9-18-71-23-25-96-81-22-16-62(79)80(71,81)21-15-47-26-55(32-56(87)27-47)84-41-76-54-29-51-14-13-48-35-72(82(76,68(84)91)73(51,36-48)42-85,44-98-99-69(92)75-39-64(89)74(93,43-86)40-70(75,4)60(38-71)58(81)34-63(75)88)17-7-12-53-30-52-11-5-6-19-77(52)57-33-61-49(10-8-24-95-61)28-50(57)37-78(53,83-77)59(31-54)66(76)90/h8-10,13-14,18,26-30,32,34,45-46,48,50,52,54,57,59-62,64-67,69,83,85-87,89-90,92-94H,5-6,11,15-17,19-25,31,33,35-44H2,1-4H3/t46-,48+,50+,52+,54-,57+,59+,60+,61+,62+,64-,65-,66-,67+,69-,70-,71-,72+,73+,74-,75-,76+,77+,78+,79-,80-,81-,82+/m1/s1.

What are the key properties of (1S,2S,12S,13S,14R,16R,21R,23S,24R,26R,33S,35R,36R,41S,47R,51S,52S,54R,55R,57R,58R,60R,64R,68R,76R)-7,51,54,55,68,76-hexahydroxy-14,55-bis(hydroxymethyl)-57-methyl-68-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-32,61-dioxa-49,50-dithia-10,75-diazanonadecacyclo[58.8.2.252,59.15,9.110,13.112,23.116,47.124,36.158,64.02,60.02,64.012,21.013,47.014,19.024,43.026,35.028,33.036,41.052,57]octaheptaconta-5(78),6,8,17,19,27,29,42,59(72),65-decaen-44-yne-73,77-dione?

(1S,2S,12S,13S,14R,16R,21R,23S,24R,26R,33S,35R,36R,41S,47R,51S,52S,54R,55R,57R,58R,60R,64R,68R,76R)-7,51,54,55,68,76-hexahydroxy-14,55-bis(hydroxymethyl)-57-methyl-68-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-32,61-dioxa-49,50-dithia-10,75-diazanonadecacyclo[58.8.2.252,59.15,9.110,13.112,23.116,47.124,36.158,64.02,60.02,64.012,21.013,47.014,19.024,43.026,35.028,33.036,41.052,57]octaheptaconta-5(78),6,8,17,19,27,29,42,59(72),65-decaen-44-yne-73,77-dione has a molecular weight of 1385.84 g/mol, XLogP of 9.46, 5 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,12S,13S,14R,16R,21R,23S,24R,26R,33S,35R,36R,41S,47R,51S,52S,54R,55R,57R,58R,60R,64R,68R,76R)-7,51,54,55,68,76-hexahydroxy-14,55-bis(hydroxymethyl)-57-methyl-68-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-32,61-dioxa-49,50-dithia-10,75-diazanonadecacyclo[58.8.2.252,59.15,9.110,13.112,23.116,47.124,36.158,64.02,60.02,64.012,21.013,47.014,19.024,43.026,35.028,33.036,41.052,57]octaheptaconta-5(78),6,8,17,19,27,29,42,59(72),65-decaen-44-yne-73,77-dione is sourced from PubChem (CID 163097918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).